Although scientists around the world have put lots of effort into the development of new treatments for COVID-19 since the outbreak, no drugs except Veklury (remdesivir) have been approved by FDA. There is an urgent need to discover some alternative antiviral treatment for COVID-19. Because polyphenols have been shown to possess antiviral activities, here we conducted a large-scale virtual screening for more than 400 polyphenols. Several lead compounds such as Petunidin 3-O-(6''-p-coumaroyl-glucoside) were identified to have promising binding affinities and convincing binding mechanisms. Analyzing the docking results and ADME properties sheds light on the potential efficacy of the top-ranked drug candidates and pinpoints the key residues on the target proteins for the future of drug development.

尽管自COVID-19疫情爆发以来，世界各地的科学家投入了大量精力开发新疗法，但除Veklury（瑞德西韦）外，尚无其他药物获得FDA批准。迫切需要发现一些针对 COVID-19 的替代抗病毒治疗方法。由于多酚已被证明具有抗病毒活性，因此我们对400多种多酚进行了大规模的虚拟筛选。几种先导化合物，例如矮牵牛素 3-O-(6''-对香豆酰基-葡萄糖苷)，已被确定具有良好的结合亲和力和令人信服的结合机制。分析对接结果和 ADME 特性揭示了顶级候选药物的潜在功效，并为未来的药物开发确定了目标蛋白上的关键残基。